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Multiscale Solvation Theory for Nano- and Biomolecules

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Molecular Basics of Liquids and Liquid-Based Materials

Part of the book series: Physical Chemistry in Action ((PCIA))

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Abstract

Biomolecules play their role under the influence of water, ions, and cosolvents in a living system. Some nanomaterials self-assemble in solution to form specific structures. In these systems, chemical and physical processes such as chemical reactions, self-assembly, and molecular recognition occur continuously. To handle these systems in the field of computational science, a multiscale treatment is required because of the complexity of the system. For example, quantum chemical methods are necessary for describing chemical bond rearrangements and molecular dynamics for structural changes in a large molecule. In particular, the solution environment is a system consisting of complex interactions involving an infinite number of molecules, and statistical mechanics theory is necessary to describe the structure of the system. In this chapter, the solvation theory of molecular liquids and its multiscale implementations in quantum mechanics and molecular mechanics that make the methods applicable to nano- and biomolecular systems are reviewed.

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Authors and Affiliations

  1. Department of Chemistry, Graduate School of Science, Kyushu University, Fukuoka, Japan

    Norio Yoshida

  2. Department of Molecular Engineering, Fukui Institute for Fundamental Chemistry and Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Kyoto, Japan

    Hirofumi Sato

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  1. Norio Yoshida
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  2. Hirofumi Sato
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Correspondence to Norio Yoshida .

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  1. Meijo University, Nagoya, Japan

    Katsura Nishiyama

  2. Nagoya University, Nagoya, Japan

    Tsuyoshi Yamaguchi

  3. Saga University, Saga, Japan

    Toshiyuki Takamuku

  4. Kyushu University, Fukuoka, Japan

    Norio Yoshida

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Yoshida, N., Sato, H. (2021). Multiscale Solvation Theory for Nano- and Biomolecules. In: Nishiyama, K., Yamaguchi, T., Takamuku, T., Yoshida, N. (eds) Molecular Basics of Liquids and Liquid-Based Materials. Physical Chemistry in Action. Springer, Singapore. https://doi.org/10.1007/978-981-16-5395-7_2

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